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Merge pull request #824 from jrgissing/write_data-noextra

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Write_data nofix option
This commit is contained in:
Steve Plimpton
2018-04-13 10:27:21 -06:00
committed by GitHub
parent 6027de5387 49aad1d157
commit 48e42a4e1e
3 changed files with 21 additions and 9 deletions
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8
doc/src/write_data.txt
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@ -16,6 +16,7 @@ file = name of data file to write out :ulb,l
zero or more keyword/value pairs may be appended :l
keyword = {pair} or {nocoeff} :l
{nocoeff} = do not write out force field info
{nofix} = do not write out extra sections read by fixes
{pair} value = {ii} or {ij}
{ii} = write one line of pair coefficient info per atom type
{ij} = write one line of pair coefficient info per IJ atom type pair :pre
@ -83,6 +84,12 @@ be written to the data file. This can be very helpful, if one wants
to make significant changes to the force field or if the parameters
are read in separately anyway, e.g. from an include file.
The {nofix} keyword requests that no extra sections read by fixes
should be written to the data file (see the {fix} option of the
"read_data"_read_data.html command for details). For example, this
option excludes sections for user-created per-atom properties
from "fix property/atom"_fix_property_atom.html.
The {pair} keyword lets you specify in what format the pair
coefficient information is written into the data file. If the value
is specified as {ii}, then one line per atom type is written, to
@ -120,4 +127,3 @@ setup, atom masses initialized, etc).
[Default:]
The option defaults are pair = ii.